Isomers of C20. Dramatic effect of gradient corrections in density functional theory
作者： Krishnan Raghavachari , D.L. Strout , G.K. Odom , G.E. Scuseria , J.A. Pople
DOI: 10.1016/0009-2614(93)85650-D
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摘要: Abstract Density functional techniques including gradient corrections are used to investigate the relative energies of ring, bowl (corannulene-like), and cage (fullerche-like) isomers C20. In agreement with previous studies, local density approximation yields be most stable isomer ring forms being significantly higher in energy. However, inclusion completely reverses energy ordering isomers. The correction alters between by more than 7 eV as form.
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